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	hartrees
Energy at 0K	-836.955621
Energy at 298.15K
HF Energy	-836.955621
Nuclear repulsion energy	148.648397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3089	3046	9.32	61.08	0.75	0.86
2	A	3072	3030	8.84	93.96	0.75	0.85
3	A	2985	2944	22.00	202.16	0.03	0.05
4	A	2561	2525	12.84	176.04	0.25	0.40
5	A	1449	1429	7.83	7.42	0.74	0.85
6	A	1427	1407	7.73	10.28	0.75	0.86
7	A	1313	1295	3.59	1.27	0.54	0.70
8	A	955	941	4.69	2.72	0.41	0.58
9	A	950	937	4.27	2.53	0.49	0.65
10	A	869	857	5.10	17.68	0.55	0.71
11	A	659	650	2.20	11.19	0.26	0.42
12	A	480	474	0.71	8.58	0.21	0.34
13	A	334	330	11.97	6.10	0.75	0.86
14	A	238	235	0.20	5.30	0.57	0.73
15	A	165	162	0.42	0.03	0.66	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-1.659	0.680	-0.006
S2	-0.471	-0.704	0.016
S3	1.354	0.245	-0.088
H4	1.564	0.460	1.231
H5	-1.514	1.297	-0.895
H6	-2.653	0.221	-0.037
H7	-1.566	1.286	0.898

	C1	S2	S3	H4	H5	H6	H7
C1		1.8237	3.0447	3.4587	1.0917	1.0954	1.0922
S2	1.8237		2.0594	2.6402	2.4331	2.3703	2.4369
S3	3.0447	2.0594		1.3533	3.1592	4.0069	3.2533
H4	3.4587	2.6402	1.3533		3.8333	4.4096	3.2547
H5	1.0917	2.4331	3.1592	3.8333		1.7860	1.7937
H6	1.0954	2.3703	4.0069	4.4096	1.7860		1.7858
H7	1.0922	2.4369	3.2533	3.2547	1.7937	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.105	S2	C1	H5	110.625
S2	C1	H6	105.870	S2	C1	H7	110.878
S2	S3	H4	99.273	H5	C1	H6	109.493
H5	C1	H7	110.429	H6	C1	H7	109.435

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)

using model chemistry: B97D3/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.177
2	S	-0.068
3	S	-0.130
4	H	0.099
5	H	0.098
6	H	0.089
7	H	0.089

	x	y	z	Total
	-1.024	1.172	0.750	1.727
CHELPG
AIM
ESP

	x	y	z
x	10.270	0.241	0.168
y	0.241	6.835	0.106
z	0.168	0.106	5.993

<r²>	102.578
(<r²>)^1/2	10.128

All results from a given calculation for CH3SSH (Hydrogen methyl disulfide)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)